23-methyl-ergosta-5,22E-dien-3beta-ol
| Internal ID | e9a7eb3e-3274-4dbf-94b8-e2d1ebf195b7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(C)C(=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | C[C@H](/C=C(\C)/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C29H48O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8,16,18,20-21,23-27,30H,9-15,17H2,1-7H3/b19-16+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | SXOOOXJHQQTJJY-UCUGPCMVSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 22-dehydro-23,24-dimethylcholesterol |
| 22-dehydro-23,24R-dimethylcholesterol |
| 23-methyl-ergosta-5,22E-dien-3beta-ol |
| 23,24R-dimethyl-cholesta-5,22E-dien-3beta-ol |
| LMST01031051 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6388 | 63.88% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7756 | 77.56% |
| P-glycoprotein inhibitior | - | 0.4655 | 46.55% |
| P-glycoprotein substrate | + | 0.6916 | 69.16% |
| CYP3A4 substrate | + | 0.7336 | 73.36% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | + | 0.5648 | 56.48% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9620 | 96.20% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.8344 | 83.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6901 | 69.01% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7054 | 70.54% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7094 | 70.94% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8634 | 86.34% |
| Androgen receptor binding | + | 0.8124 | 81.24% |
| Thyroid receptor binding | + | 0.6983 | 69.83% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | - | 0.5329 | 53.29% |
| PPAR gamma | - | 0.5064 | 50.64% |
| Honey bee toxicity | - | 0.6770 | 67.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.60% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.21% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.73% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.66% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.37% | 98.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.16% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.66% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.23% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.75% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.45% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.72% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 13870257 |
| LOTUS | LTS0100435 |
| wikiData | Q76423410 |